1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione

C13H16ClF2N2O7PS — CID 118303090

About 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione

1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione (PubChem CID 118303090) has the molecular formula C13H16ClF2N2O7PS and a molecular weight of 448.77 g/mol. Its IUPAC name is 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione
• PubChem CID: 118303090
• Molecular Formula: C13H16ClF2N2O7PS
• Molecular Weight: 448.77 g/mol
• Exact Mass: 448.01
• IUPAC Name: 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione
• SMILES: CC(C)OP1(=S)OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(=O)[nH]c3=O)[C@H](O)C2O1
• InChI: InChI=1S/C13H16ClF2N2O7PS/c1-5(2)24-26(27)22-4-13(11(15)16)8(25-26)7(19)10(23-13)18-3-6(14)9(20)17-12(18)21/h3,5,7-8,10-11,19H,4H2,1-2H3,(H,17,20,21)/t7-,8?,10-,13-,26?/m1/s1
• InChIKey: TWQJMXADAJRQGQ-WHGPYSDMSA-N
• XLogP: 1.15
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.77
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione?

The IUPAC name of 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione (CID 118303090) is 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione.

What is the SMILES notation for 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione?

The canonical SMILES for 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione is CC(C)OP1(=S)OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(=O)[nH]c3=O)[C@H](O)C2O1.

What is the InChIKey of 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione?

The InChIKey is TWQJMXADAJRQGQ-WHGPYSDMSA-N. The full InChI is InChI=1S/C13H16ClF2N2O7PS/c1-5(2)24-26(27)22-4-13(11(15)16)8(25-26)7(19)10(23-13)18-3-6(14)9(20)17-12(18)21/h3,5,7-8,10-11,19H,4H2,1-2H3,(H,17,20,21)/t7-,8?,10-,13-,26?/m1/s1.

What are the key properties of 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione?

1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione has a molecular weight of 448.77 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 118303090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).